National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B3LYP/6-31G(2df,p)

species name calculated experimental difference
NaLi lithium sodium 30.862 39.999 -9.137
CS2 Carbon disulfide 6.806 8.749 -1.942
PCl3 Phosphorus trichloride 8.718 10.634 -1.916
C5H5N Pyridine 7.860 9.493 -1.634
C6H5F Fluorobenzene 8.623 10.200 -1.577
C7H16 heptane 11.752 13.288 -1.536
CH3SCH3 Dimethyl sulfide 6.037 7.550 -1.513
C8H18 Octane 13.438 14.922 -1.485
CCl4 Carbon tetrachloride 8.617 10.002 -1.385
C6H14 Hexane 10.079 11.447 -1.368
Cl2 Chlorine diatomic 3.447 4.610 -1.163
Cl2 Chlorine diatomic 3.447 4.610 -1.163
C5H12 Pentane 8.417 9.579 -1.162
BrCN Cyanogen bromide 4.703 5.824 -1.121
PF3 Phosphorus trifluoride 3.304 4.414 -1.111
C2H2 Acetylene 2.412 3.487 -1.074
C3H6 Cyclopropane 4.569 5.640 -1.071
H2S Hydrogen sulfide 2.589 3.631 -1.041
H2S Hydrogen sulfide 2.589 3.631 -1.041
SiH4 Silane 3.741 4.777 -1.037
C2H4 Ethylene 3.167 4.188 -1.021
CH3Br methyl bromide 4.591 5.610 -1.019
CH2F2 Methane, difluoro- 2.187 3.200 -1.013
CH3OCH3 Dimethyl ether 4.168 5.160 -0.992
CH3Cl Methyl chloride 3.426 4.416 -0.989
CH3CH2OH Ethanol 4.131 5.112 -0.982
CH3CH2CH2CH3 Butane 6.725 7.688 -0.963
CF2Cl2 difluorodichloromethane 5.420 6.370 -0.950
CH3CH2CH2CH3 Butane 6.775 7.688 -0.913
C2N2 Cyanogen 4.106 5.015 -0.909
C2N2 Cyanogen 4.106 5.015 -0.909
CF3Cl Methane, chlorotrifluoro- 3.837 4.740 -0.904
CFCl3 Trichloromonofluoromethane 7.034 7.931 -0.897
CH2CCH2 allene 4.824 5.690 -0.866
CH3COCH3 Acetone 5.265 6.096 -0.832
SO2 Sulfur dioxide 3.070 3.882 -0.813
PH3 Phosphine 3.435 4.237 -0.802
PH3 Phosphine 3.435 4.237 -0.802
HCl Hydrogen chloride 1.716 2.515 -0.799
CH3NHCH3 Dimethylamine 4.670 5.447 -0.777
C3H8 Propane 5.149 5.921 -0.772
N(CH3)3 Trimethylamine 6.325 7.076 -0.751
CH3NH2 methyl amine 3.005 3.754 -0.749
CH3NH2 methyl amine 3.005 3.754 -0.748
NO2 Nitrogen dioxide 2.181 2.910 -0.729
NO2 Nitrogen dioxide 2.181 2.910 -0.729
C2H6 Ethane 3.501 4.226 -0.725
NH3 Ammonia 1.402 2.103 -0.700
NH3 Ammonia 1.402 2.103 -0.700
HBr hydrogen bromide 2.925 3.616 -0.690
HCOOH Formic acid 2.632 3.319 -0.688
C2H6 Ethane 3.548 4.226 -0.678
H2CO Formaldehyde 2.101 2.770 -0.669
H2CO Formaldehyde 2.101 2.770 -0.669
HCN Hydrogen cyanide 1.928 2.593 -0.665
HCN Hydrogen cyanide 1.928 2.593 -0.665
Br2 Bromine diatomic 5.778 6.431 -0.653
N2O Nitrous oxide 2.347 2.998 -0.651
N2O Nitrous oxide 2.347 2.998 -0.651
PF5 Phosphorus pentafluoride 3.331 3.948 -0.617
H2O Water 0.936 1.501 -0.566
CH3OH Methyl alcohol 2.515 3.081 -0.566
CH3OH Methyl alcohol 2.515 3.081 -0.565
CH3CHO Acetaldehyde 3.721 4.278 -0.557
CH4 Methane 1.958 2.448 -0.490
CH4 Methane 1.958 2.448 -0.490
CF4 Carbon tetrafluoride 2.361 2.824 -0.463
CH3F Methyl fluoride 2.081 2.540 -0.459
CO2 Carbon dioxide 2.058 2.507 -0.450
O2 Oxygen diatomic 1.128 1.562 -0.434
NO Nitric oxide 1.277 1.698 -0.421
NO Nitric oxide 1.277 1.698 -0.421
HD Deuterium hydride 0.372 0.791 -0.419
H2 Hydrogen diatomic 0.372 0.787 -0.416
H2 Hydrogen diatomic 0.372 0.787 -0.416
CO Carbon monoxide 1.541 1.953 -0.412
CO Carbon monoxide 1.541 1.953 -0.412
D2 Deuterium diatomic 0.372 0.783 -0.411
O2 Oxygen diatomic 1.183 1.562 -0.379
O2 Oxygen diatomic 1.183 1.562 -0.379
N2 Nitrogen diatomic 1.395 1.710 -0.315
N2 Nitrogen diatomic 1.395 1.710 -0.315
CO Carbon monoxide 1.787 1.953 -0.167
H2+ Hydrogen cation 0.314 0.469 -0.155
SiF4 Silicon tetrafluoride 2.903 2.697 0.206